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All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-832.500281
Energy at 298.15K-832.501757
HF Energy-831.968923
Nuclear repulsion energy266.440150
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 654 614 37.34      
2 A' 588 551 34.37      
3 A' 478 449 2.11      
4 A' 344 323 41.76      
5 A' 258 242 11.07      
6 A' 150 140 1.25      
7 A" 730 685 286.81      
8 A" 365 342 1.64      
9 A" 314 294 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 1940.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1819.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G
ABC
0.18019 0.11530 0.08408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.204 -0.288 0.000
O2 -1.365 -0.904 0.000
F3 0.276 1.484 0.000
F4 0.276 -0.069 1.825
F5 0.276 -0.069 -1.825

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.68561.77321.83961.8396
O21.68562.89722.59262.5926
F31.77322.89722.39612.3961
F41.83962.59262.39613.6502
F51.83962.59262.39613.6502

picture of Chlorine trifluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 F3 113.759 O2 Cl1 F4 94.585
O2 Cl1 F5 94.585 F3 Cl1 F4 83.068
F3 Cl1 F5 83.068 F4 Cl1 F5 165.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability